2-(2,6-difluoro-3-methylphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 417897
• Molecular Formular: C14H13F2N3O
• Molecular Mass: 277.2693264
• Monoisotopic Mass: 277.10266849
• SMILES: c12nc(c3c(c(ccc3F)C)F)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C14H13F2N3O/c1-7-4-5-8(15)10(11(7)16)13-18-9-3-2-6-17-14(20)12(9)19-13/h4-5H,2-3,6H2,1H3,(H,17,20)(H,18,19)
• InChIKey: QOJGMPIMQSYNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluoro-3-methylphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(2,6-difluoro-3-methylphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(2,6-difluoro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.883886
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.385338
• LogD (pH = 7.4): 2.280952
• Log P: 2.3870888
• Molar Refractivity: 81.1336 cm^3
• Polarizability: 26.230618 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.67
• LOG S: -4.25
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1